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lammps/src/USER-INTEL/npair_half_bin_newton_intel.cpp
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npair_half_bin_newton_intel.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include "npair_half_bin_newton_intel.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "atom.h"
#include "comm.h"
#include "group.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NPairHalfBinNewtonIntel::NPairHalfBinNewtonIntel(LAMMPS *lmp) :
NPairIntel(lmp) {}
/* ----------------------------------------------------------------------
binned neighbor list construction with full Newton's 3rd law
each owned atom i checks its own bin and other bins in Newton stencil
every pair stored exactly once by some processor
------------------------------------------------------------------------- */
void NPairHalfBinNewtonIntel::build(NeighList *list)
{
if (nstencil / 2 > INTEL_MAX_STENCIL_CHECK)
error->all(FLERR, "Too many neighbor bins for USER-INTEL package.");
#ifdef _LMP_INTEL_OFFLOAD
if (exclude)
error->all(FLERR, "Exclusion lists not yet supported for Intel offload");
#endif
if (_fix->precision() == FixIntel::PREC_MODE_MIXED)
hbni(list, _fix->get_mixed_buffers());
else if (_fix->precision() == FixIntel::PREC_MODE_DOUBLE)
hbni(list, _fix->get_double_buffers());
else
hbni(list, _fix->get_single_buffers());
_fix->stop_watch(TIME_HOST_NEIGHBOR);
}
template <class flt_t, class acc_t>
void NPairHalfBinNewtonIntel::
hbni(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
const int nlocal = (includegroup) ? atom->nfirst : atom->nlocal;
list->inum = nlocal;
int host_start = _fix->host_start_neighbor();
const int off_end = _fix->offload_end_neighbor();
#ifdef _LMP_INTEL_OFFLOAD
if (off_end) grow_stencil();
if (_fix->full_host_list()) host_start = 0;
int offload_noghost = _fix->offload_noghost();
#endif
buffers->grow_list(list, atom->nlocal, comm->nthreads, off_end);
int need_ic = 0;
if (atom->molecular)
dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
neighbor->cutneighmax);
#ifdef _LMP_INTEL_OFFLOAD
if (need_ic) {
if (offload_noghost) {
bin_newton<flt_t,acc_t,1,1,0,0,0>(1, list, buffers, 0, off_end);
bin_newton<flt_t,acc_t,1,1,0,0,0>(0, list, buffers, host_start, nlocal,
off_end);
} else {
bin_newton<flt_t,acc_t,0,1,0,0,0>(1, list, buffers, 0, off_end);
bin_newton<flt_t,acc_t,0,1,0,0,0>(0, list, buffers, host_start, nlocal);
}
} else {
if (offload_noghost) {
bin_newton<flt_t,acc_t,1,0,0,0,0>(1, list, buffers, 0, off_end);
bin_newton<flt_t,acc_t,1,0,0,0,0>(0, list, buffers, host_start, nlocal,
off_end);
} else {
bin_newton<flt_t,acc_t,0,0,0,0,0>(1, list, buffers, 0, off_end);
bin_newton<flt_t,acc_t,0,0,0,0,0>(0, list, buffers, host_start, nlocal);
}
}
#else
if (need_ic)
bin_newton<flt_t,acc_t,0,1,0,0,0>(0, list, buffers, host_start, nlocal);
else
bin_newton<flt_t,acc_t,0,0,0,0,0>(0, list, buffers, host_start, nlocal);
#endif
}
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